6-[4-[(E)-3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-1,3,5-triazine-2,4-diamine

C20H23ClFN9 — CID 18545440

IUPAC6-[4-[(E)-3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-1,3,5-triazine-2,4-diamine
SMILESCc1c(/C=C/CN2CCN(c3cc(F)cc(Cl)c3)CC2)cnn1-c1nc(N)nc(N)n1
InChIInChI=1S/C20H23ClFN9/c1-13-14(12-25-31(13)20-27-18(23)26-19(24)28-20)3-2-4-29-5-7-30(8-6-29)17-10-15(21)9-16(22)11-17/h2-3,9-12H,4-8H2,1H3,(H4,23,24,26,27,28)/b3-2+
InChIKeySLBVCBVXGFMOAZ-NSCUHMNNSA-N
MW443.92 g/mol
LogP2.16
Rot. Bonds5

About 6-[4-[(E)-3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-1,3,5-triazine-2,4-diamine

6-[4-[(E)-3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 18545440) has the molecular formula C20H23ClFN9 and a molecular weight of 443.92 g/mol. Its IUPAC name is 6-[4-[(E)-3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[4-[(E)-3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-1,3,5-triazine-2,4-diamine
PubChem CID18545440
Molecular FormulaC20H23ClFN9
Molecular Weight443.92 g/mol
Exact Mass443.17
IUPAC Name6-[4-[(E)-3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-1,3,5-triazine-2,4-diamine
SMILESCc1c(/C=C/CN2CCN(c3cc(F)cc(Cl)c3)CC2)cnn1-c1nc(N)nc(N)n1
InChIInChI=1S/C20H23ClFN9/c1-13-14(12-25-31(13)20-27-18(23)26-19(24)28-20)3-2-4-29-5-7-30(8-6-29)17-10-15(21)9-16(22)11-17/h2-3,9-12H,4-8H2,1H3,(H4,23,24,26,27,28)/b3-2+
InChIKeySLBVCBVXGFMOAZ-NSCUHMNNSA-N
XLogP2.16
TPSA115.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.92
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[4-[(E)-3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

6-[4-[(E)-3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-1,3,5-triazine-2,4-diamine;hydrochloride
CID 18545439
2-[4-[(E)-3-[4-(3,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine
CID 22097297
2-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 18520575
1-[(E)-3-[1-(3,5-dichloro-4-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-difluorophenyl)piperazine;hydrochloride
CID 18545336
(3S,4S)-1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol
CID 59069723
(3R,4R)-1-[2-amino-6-[4-[3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]pyrrolidine-3,4-diol;hydrochloride
CID 70011521
1-[3-[1-(5-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-difluorophenyl)piperazine;hydrochloride
CID 70027176
N-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]-N-methylhydroxylamine;hydrochloride
CID 18520405
[1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]pyrimidin-4-yl]azetidin-3-yl]methanol;hydrochloride
CID 18520382
1-[2-amino-6-[4-[(E)-3-[4-(3,5-difluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-5-methoxypyrimidin-4-yl]azetidin-3-ol
CID 18520396
1-[(E)-3-[1-(5-chloro-2-pyridinyl)-5-methylpyrazol-4-yl]prop-2-enyl]-4-(3,5-dichlorophenyl)piperazine;hydrochloride
CID 18545339
2-[4-[(E)-3-[4-(2,5-dichlorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-4,6-dimethylpyrimidine
CID 22097322

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(E)-3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[4-[(E)-3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-1,3,5-triazine-2,4-diamine (CID 18545440) is 6-[4-[(E)-3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[4-[(E)-3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[4-[(E)-3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-1,3,5-triazine-2,4-diamine is Cc1c(/C=C/CN2CCN(c3cc(F)cc(Cl)c3)CC2)cnn1-c1nc(N)nc(N)n1.
What is the InChIKey of 6-[4-[(E)-3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is SLBVCBVXGFMOAZ-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H23ClFN9/c1-13-14(12-25-31(13)20-27-18(23)26-19(24)28-20)3-2-4-29-5-7-30(8-6-29)17-10-15(21)9-16(22)11-17/h2-3,9-12H,4-8H2,1H3,(H4,23,24,26,27,28)/b3-2+.
What are the key properties of 6-[4-[(E)-3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-1,3,5-triazine-2,4-diamine?
6-[4-[(E)-3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 443.92 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(E)-3-[4-(3-chloro-5-fluorophenyl)piperazin-1-yl]prop-1-enyl]-5-methylpyrazol-1-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 18545440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).